7-(Diethylamino)-3-phenylcoumarin - ≥98%(HPLC)(T) , CAS No.84865-19-0

CAS: 84865-19-0 Cat. No.: D154330 Molecular Weight: 293.37 EC Number: 811-806-4

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

7-(diethylamino)-3-phenylchromen-2-one | 2H-1-Benzopyran-2-one, 7-(diethylamino)-3-phenyl- | 7-(Diethylamino)-3-phenyl-2H-chromen-2-one | MFCD00408422 | AKOS024284310 | PSJYODMHCCQXQB-UHFFFAOYSA-N | D5008 | 7-(diethylamino)-3-phenylcoumarin | phenyl-7-die

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

7-(diethylamino)-3-phenylchromen-2-one | 2H-1-Benzopyran-2-one, 7-(diethylamino)-3-phenyl- | 7-(Diethylamino)-3-phenyl-2H-chromen-2-one | MFCD00408422 | AKOS024284310 | PSJYODMHCCQXQB-UHFFFAOYSA-N | D5008 | 7-(diethylamino)-3-phenylcoumarin | phenyl-7-die

Specifications & Purity

≥98%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 488191136
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191136
• Canonical Smiles: CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC=CC=C3
• IUPAC Name: 7-(diethylamino)-3-phenylchromen-2-one
• InChIKey: PSJYODMHCCQXQB-UHFFFAOYSA-N
• INCHI: 1S/C19H19NO2/c1-3-20(4-2)16-11-10-15-12-17(14-8-6-5-7-9-14)19(21)22-18(15)13-16/h5-13H,3-4H2,1-2H3
• Isomeric SMILES: CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC=CC=C3
• Molecular Weight: 293.37
• Reaxy-Rn: 4751118
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4751118&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflav-3-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflav-3-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflav-3-enones
• Alternative Parents: Coumarins and derivatives 1-benzopyrans Dialkylarylamines Pyranones and derivatives Benzene and substituted derivatives Heteroaromatic compounds Lactones Oxacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflav-3-enone skeleton - Coumarin - Benzopyran - 1-benzopyran - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Tertiary amine - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflav-3-enones. These are flavonoids with a structure based on an isoflav-3-ene skeleton bearing an oxo-group at position C2.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 153 °C
• Molecular Weight: 293.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 293.142 Da
• Monoisotopic Mass: 293.142 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 421.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1